MMsINC Database Search


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MMsINC code: MMs03089670

Type: Neutral
Formula: C₁₅H₁₂O₈

SMILES:

O1c2c(C(=O)C(O)C1c1cc(O)c(O)cc1)c(O)cc(O)c2O

InChI:

InChI=1/C15H12O8/c16-6-2-1-5(3-7(6)17)14-13(22)12(21)10-8(18)4-9(19)11(20)15(10)23-14/h1-4,13-14,16-20,22H/t13-,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.204 kcal/mol

Physical Properties
Molecular Weight: 320.253 g/mol	logS: -1.64462	SlogP: 0.9874	Reactive groups: 0

Topological Properties
Globularity: 0.0897052	Sterimol/B1: 2.61501	Sterimol/B2: 4.03621	Sterimol/B3: 4.6444
Sterimol/B4: 5.42739	Sterimol/L: 14.6959

Surface and Volume Properties
Accessible surface: 511.401	Positive charged surface: 324.69	Negative charged surface: 186.711	Volume: 257.75
Hydrophobic surface: 205.114	Hydrophilic surface: 306.287

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 8	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.